2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol

C22H17N3O5 — CID 1125924

IUPAC2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc(C)c4)nc3c2)c1O
InChIInChI=1S/C22H17N3O5/c1-13-4-3-5-14(8-13)22-24-18-10-16(6-7-19(18)30-22)23-12-15-9-17(25(27)28)11-20(29-2)21(15)26/h3-12,26H,1-2H3/b23-12+
InChIKeyLZZOCXRNYVUYKS-FSJBWODESA-N
MW403.39 g/mol
LogP5.18
Rot. Bonds5

About 2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol

2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (PubChem CID 1125924) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
PubChem CID1125924
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc(C)c4)nc3c2)c1O
InChIInChI=1S/C22H17N3O5/c1-13-4-3-5-14(8-13)22-24-18-10-16(6-7-19(18)30-22)23-12-15-9-17(25(27)28)11-20(29-2)21(15)26/h3-12,26H,1-2H3/b23-12+
InChIKeyLZZOCXRNYVUYKS-FSJBWODESA-N
XLogP5.18
TPSA110.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (CID 1125924) is 2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc(C)c4)nc3c2)c1O.
What is the InChIKey of 2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The InChIKey is LZZOCXRNYVUYKS-FSJBWODESA-N. The full InChI is InChI=1S/C22H17N3O5/c1-13-4-3-5-14(8-13)22-24-18-10-16(6-7-19(18)30-22)23-12-15-9-17(25(27)28)11-20(29-2)21(15)26/h3-12,26H,1-2H3/b23-12+.
What are the key properties of 2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol has a molecular weight of 403.39 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 1125924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).